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Zinc in PDB 6xzo: Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzo was solved by G.Zanotti, A.Majid, M.Bozdag, A.Angeli, F.Carta, P.Berto, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.28 / 1.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.072, 70.888, 121.506, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.6

Other elements in 6xzo:

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide (pdb code 6xzo). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzo:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6xzo

Go back to Zinc Binding Sites List in 6xzo
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:13.3
occ:1.00
 N01 A:O55302 1.9 13.3 1.0
NE2 A:HIS94 2.0 11.8 1.0
ND1 A:HIS119 2.1 12.1 1.0
NE2 A:HIS96 2.1 12.4 1.0
CE1 A:HIS119 2.9 13.8 1.0
CD2 A:HIS96 3.0 14.4 1.0
CD2 A:HIS94 3.0 10.7 1.0
CE1 A:HIS94 3.0 14.1 1.0
S02 A:O55302 3.0 15.4 1.0
O04 A:O55302 3.1 17.4 1.0
CE1 A:HIS96 3.1 12.7 1.0
CG A:HIS119 3.2 9.9 1.0
CB A:HIS119 3.6 12.8 1.0
OG1 A:THR199 3.9 14.2 1.0
OE2 A:GLU106 4.1 14.6 1.0
NE2 A:HIS119 4.1 12.2 1.0
ND1 A:HIS94 4.1 13.8 1.0
CG A:HIS94 4.2 13.2 1.0
CG A:HIS96 4.2 13.0 1.0
O03 A:O55302 4.2 15.3 1.0
ND1 A:HIS96 4.2 13.2 1.0
CD2 A:HIS119 4.2 12.1 1.0
C05 A:O55302 4.3 15.2 1.0
O A:HOH564 4.5 18.0 1.0
O A:HOH454 4.6 15.2 1.0
C10 A:O55302 4.9 17.4 1.0

Zinc binding site 2 out of 2 in 6xzo

Go back to Zinc Binding Sites List in 6xzo
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:12.9
occ:1.00
 N01 B:O55302 1.9 12.6 1.0
NE2 B:HIS94 2.0 11.5 1.0
NE2 B:HIS96 2.1 10.7 1.0
ND1 B:HIS119 2.1 12.6 1.0
CE1 B:HIS119 2.9 11.7 1.0
CE1 B:HIS94 3.0 15.1 1.0
CD2 B:HIS96 3.0 13.9 1.0
CD2 B:HIS94 3.0 10.9 1.0
S02 B:O55302 3.0 13.9 1.0
CE1 B:HIS96 3.1 12.0 1.0
O04 B:O55302 3.1 13.9 1.0
CG B:HIS119 3.2 12.0 1.0
CB B:HIS119 3.6 12.6 1.0
OG1 B:THR199 3.8 12.5 1.0
ND1 B:HIS94 4.1 13.5 1.0
NE2 B:HIS119 4.1 11.8 1.0
OE2 B:GLU106 4.1 13.5 1.0
CG B:HIS94 4.1 12.6 1.0
CG B:HIS96 4.1 12.7 1.0
C05 B:O55302 4.2 14.9 1.0
ND1 B:HIS96 4.2 12.7 1.0
O03 B:O55302 4.2 13.8 1.0
CD2 B:HIS119 4.2 12.6 1.0
O B:HOH520 4.6 16.2 1.0
O B:HOH503 4.6 12.8 1.0
O B:HOH407 4.7 25.8 1.0
C10 B:O55302 4.7 15.5 1.0
C06 B:O55302 4.9 19.9 1.0

Reference:

M.Ali, M.Bozdag, U.Farooq, A.Angeli, F.Carta, P.Berto, G.Zanotti, C.T.Supuran. Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-Ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 32272689
DOI: 10.3390/IJMS21072560
Page generated: Tue Oct 29 11:17:40 2024

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